Excess energy fluctuations with applications to deviations from Debye's specific heat

Abstract

Measured specific heats often exceed Debye's T^3-law, even in high-purity single crystals. Analogous excess energy fluctuations are found in molecular dynamics (MD) simulations of crystals with no defects. Here, a theory is developed for the fluctuations based on rapid modulation of the ground-state energy due to the motion of next-nearest-neighbor atoms. Crucially, the modulations must be adiabatic, with time- and phase-averaging before thermal averaging, consistent with evidence from the simulations and multiple experimental techniques showing that localized excitations are decoupled from the heat bath. Emergent nonextensivity is interpreted by analogy with anomalous diffusion. The theory modifies the standard relation between energy fluctuations and specific heat, giving good agreement with the simulations and new insight into many measurements. The theory may also provide a basis for understanding excess specific heat in amorphous materials and anomalous noise in quantum devices.